The effect of simultaneous Al-doping and Pt-decoration on the sensitivity of a ZnO nanocluster toward acetone

Han, Jinzhen; Qipeng, Zhang; Sheng, Guodong; Zhao, Jianye

doi:10.1016/j.mssp.2020.105312

Cited by 7 publications

(1 citation statement)

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“…l-Alanine consists of two functional groups, namely amine and carboxyl groups that act as linkers for the interaction with nanomaterials [20]. Methods of surface adsorption on the Al doped ZnO nanostructures have been extensively studied in the literature [21,22]. Surface modifications of various nanoparticles through the adsorption of amino acids such as alanine and arginine have also been reported in the literature [23,24].…”

Section: Introductionmentioning

confidence: 99%

l–Alanine adsorbed aluminum doped ZnO structures for nanocomposites with tailored photovoltaic properties: a DFT study

Banu¹,

Dheivamalar²

2020

Funct. Compos. Struct.

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The l-Alanine adsorbed Al-doped Zn 8 O 8 (l-A-AlZn 7 O 8 ) with an amine site (P1) and carboxyl site (P2) were investigated through density functional theory (DFT) calculations using B3LYP method with 6-31G (d,p) and LanL2DZ basis sets to improve the electrochemical properties. The geometrical parameters, optical properties, lowest harmonic frequency, polarizability, dipole moment, Mulliken atomic charges, adsorption energy, HOMO-LUMO gap, molecular electrostatic potential, global reactivity descriptors, Fukui functions and density of states (DOS) were examined in detail. The adsorption energies have been calculated for different possible configurations of the l-A-Al(ZnO) n . The excited state geometry optimization and UV-Vis spectral analysis were carried out with the time-dependent DFT. The net charge transfer and local charges of l-A-AlZn 7 O 8 are studied by natural bond orbital analysis. The DOS plot reveals that the remarkable orbital hybridization and strong interaction between l-Alanine and Al-doped ZnO. The electronic properties of l-A-AlZn 7 O 8 undertake an important modification that indicates the noteworthy changes in its electrical conductivity. The P1 site characteristics were interesting for dye-sensitized solar cells as it offers significant adsorption energy, elevated net charge transferring values, and smaller bond distances in the P1 site of l-A-AlZn 7 O 8 .

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